4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride

C39H57ClN6O7 — CID 71460186

IUPAC4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl
InChIInChI=1S/C39H56N6O7.ClH/c1-6-45(7-2)39(50)31-13-11-29(12-14-31)38(30-15-19-41-20-16-30)37-27(3)21-32(22-28(37)4)44-36(49)26-52-25-35(48)43-18-10-8-9-17-42-34(47)24-51-23-33(46)40-5;/h11-14,21-22,41H,6-10,15-20,23-26H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)(H,44,49);1H
InChIKeyVHQPEXKNVPFRRE-UHFFFAOYSA-N
MW757.37 g/mol
LogP3.51
Rot. Bonds20

About 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride

4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride (PubChem CID 71460186) has the molecular formula C39H57ClN6O7 and a molecular weight of 757.37 g/mol. Its IUPAC name is 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
PubChem CID71460186
Molecular FormulaC39H57ClN6O7
Molecular Weight757.37 g/mol
Exact Mass756.40
IUPAC Name4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl
InChIInChI=1S/C39H56N6O7.ClH/c1-6-45(7-2)39(50)31-13-11-29(12-14-31)38(30-15-19-41-20-16-30)37-27(3)21-32(22-28(37)4)44-36(49)26-52-25-35(48)43-18-10-8-9-17-42-34(47)24-51-23-33(46)40-5;/h11-14,21-22,41H,6-10,15-20,23-26H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)(H,44,49);1H
InChIKeyVHQPEXKNVPFRRE-UHFFFAOYSA-N
XLogP3.51
TPSA167.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.37
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?
The IUPAC name of 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride (CID 71460186) is 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl.
What is the InChIKey of 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?
The InChIKey is VHQPEXKNVPFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O7.ClH/c1-6-45(7-2)39(50)31-13-11-29(12-14-31)38(30-15-19-41-20-16-30)37-27(3)21-32(22-28(37)4)44-36(49)26-52-25-35(48)43-18-10-8-9-17-42-34(47)24-51-23-33(46)40-5;/h11-14,21-22,41H,6-10,15-20,23-26H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)(H,44,49);1H.
What are the key properties of 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride?
4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride has a molecular weight of 757.37 g/mol, XLogP of 3.51, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 71460186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).